Intramolecular charge transfer (ICT) of gaseous pi-conjugated oligo-phenyleneethynylenes (OPE) induced by a homogeneous applied electric field has been theoretically investigated using a combined approach integrating molecular dynamics (MD) simulations and Perturbed Matrix Method calculations. In line with recent investigations, our results indicate the peculiar role of conformational transitions on OPE electronic properties which reflects on a strong temperature effect on ICT. Electron transfer reactions inducing chemical alteration on OPE, also taken into account in this study, revealed extremely important for explaining non-linear ICT effects and probably plays a central role in the mechanisms underlying molecular transport junctions. Our study further points out the necessity of using MD-based approach for modelling molecular electronics, even when relatively rigid molecular systems are concerned.

Aschi, M., D'Alessandro, M., Pellegrino, M., Nola, A., D'Abramo, M., Amadei, A. (2008). Intramolecular charge transfer in pi-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state. THEORETICAL CHEMISTRY ACCOUNTS, 119, 469-476 [10.1007/s00214-007-0407-2].

Intramolecular charge transfer in pi-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state

AMADEI, ANDREA
2008-01-01

Abstract

Intramolecular charge transfer (ICT) of gaseous pi-conjugated oligo-phenyleneethynylenes (OPE) induced by a homogeneous applied electric field has been theoretically investigated using a combined approach integrating molecular dynamics (MD) simulations and Perturbed Matrix Method calculations. In line with recent investigations, our results indicate the peculiar role of conformational transitions on OPE electronic properties which reflects on a strong temperature effect on ICT. Electron transfer reactions inducing chemical alteration on OPE, also taken into account in this study, revealed extremely important for explaining non-linear ICT effects and probably plays a central role in the mechanisms underlying molecular transport junctions. Our study further points out the necessity of using MD-based approach for modelling molecular electronics, even when relatively rigid molecular systems are concerned.
2008
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - CHIMICA FISICA
English
Con Impact Factor ISI
Intramolecular charge transfer; Molecular dynamics; Molecular electronics; Quantum chemistry
Aschi, M., D'Alessandro, M., Pellegrino, M., Nola, A., D'Abramo, M., Amadei, A. (2008). Intramolecular charge transfer in pi-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state. THEORETICAL CHEMISTRY ACCOUNTS, 119, 469-476 [10.1007/s00214-007-0407-2].
Aschi, M; D'Alessandro, M; Pellegrino, M; Nola, A; D'Abramo, M; Amadei, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/23572
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